(2S,4R)-1-[(2S)-2-tert-butyl-8-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoic acid;4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol

C107H127N7O15S2 — CID 162023770

About (2S,4R)-1-[(2S)-2-tert-butyl-8-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoic acid;4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol

(2S,4R)-1-[(2S)-2-tert-butyl-8-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoic acid;4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol (PubChem CID 162023770) has the molecular formula C107H127N7O15S2 and a molecular weight of 1815.36 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-tert-butyl-8-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoic acid;4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-tert-butyl-8-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoic acid;4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
• PubChem CID: 162023770
• Molecular Formula: C107H127N7O15S2
• Molecular Weight: 1815.36 g/mol
• Exact Mass: 1813.88
• IUPAC Name: (2S,4R)-1-[(2S)-2-tert-butyl-8-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoic acid;4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
• SMILES: CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C(=O)CCCC(=O)C[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1)c1ccccc1.CCC(=C(c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCC(=O)O)C(C)(C)C)cc1
• InChI: InChI=1S/C53H62N4O7S.C29H38N2O6S.C25H27NO2/c1-7-45(37-12-9-8-10-13-37)49(38-20-24-41(58)25-21-38)39-22-26-44(27-23-39)64-29-28-56(6)48(61)15-11-14-42(59)30-46(53(3,4)5)52(63)57-33-43(60)31-47(57)51(62)54-32-36-16-18-40(19-17-36)50-35(2)55-34-65-50;1-18-27(38-17-30-18)20-11-8-19(9-12-20)10-13-25(34)24-15-22(33)16-31(24)28(37)23(29(2,3)4)14-21(32)6-5-7-26(35)36;1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h8-10,12-13,16-27,34,43,46-47,58,60H,7,11,14-15,28-33H2,1-6H3,(H,54,62);8-9,11-12,17,22-24,33H,5-7,10,13-16H2,1-4H3,(H,35,36);4-16,26-27H,3,17-18H2,1-2H3/t43-,46-,47+;22-,23-,24+;/m11./s1
• InChIKey: YVCBLHIAOSNUJU-BKNHPLGQSA-N
• XLogP: 18.92
• TPSA: 315.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 39
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1815.36
LogP ≤ 5	18.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-tert-butyl-8-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoic acid;4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol?

The IUPAC name of (2S,4R)-1-[(2S)-2-tert-butyl-8-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoic acid;4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol (CID 162023770) is (2S,4R)-1-[(2S)-2-tert-butyl-8-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoic acid;4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-tert-butyl-8-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoic acid;4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol?

The canonical SMILES for (2S,4R)-1-[(2S)-2-tert-butyl-8-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoic acid;4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol is CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C(=O)CCCC(=O)C[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1)c1ccccc1.CCC(=C(c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCC(=O)O)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-tert-butyl-8-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoic acid;4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol?

The InChIKey is YVCBLHIAOSNUJU-BKNHPLGQSA-N. The full InChI is InChI=1S/C53H62N4O7S.C29H38N2O6S.C25H27NO2/c1-7-45(37-12-9-8-10-13-37)49(38-20-24-41(58)25-21-38)39-22-26-44(27-23-39)64-29-28-56(6)48(61)15-11-14-42(59)30-46(53(3,4)5)52(63)57-33-43(60)31-47(57)51(62)54-32-36-16-18-40(19-17-36)50-35(2)55-34-65-50;1-18-27(38-17-30-18)20-11-8-19(9-12-20)10-13-25(34)24-15-22(33)16-31(24)28(37)23(29(2,3)4)14-21(32)6-5-7-26(35)36;1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h8-10,12-13,16-27,34,43,46-47,58,60H,7,11,14-15,28-33H2,1-6H3,(H,54,62);8-9,11-12,17,22-24,33H,5-7,10,13-16H2,1-4H3,(H,35,36);4-16,26-27H,3,17-18H2,1-2H3/t43-,46-,47+;22-,23-,24+;/m11./s1.

What are the key properties of (2S,4R)-1-[(2S)-2-tert-butyl-8-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoic acid;4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol?

(2S,4R)-1-[(2S)-2-tert-butyl-8-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoic acid;4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol has a molecular weight of 1815.36 g/mol, XLogP of 18.92, 39 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-tert-butyl-8-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoic acid;4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol is sourced from PubChem (CID 162023770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).